1-(4-benzoylpiperazin-1-yl)-2-[4-(1H-pyrazol-5-yl)-5H-pyrrolo[3,2-d]pyrimidin-7-yl]ethane-1,2-dione

C22H19N7O3 — CID 59729274

IUPAC1-(4-benzoylpiperazin-1-yl)-2-[4-(1H-pyrazol-5-yl)-5H-pyrrolo[3,2-d]pyrimidin-7-yl]ethane-1,2-dione
SMILESO=C(C(=O)N1CCN(C(=O)c2ccccc2)CC1)c1c[nH]c2c(-c3ccn[nH]3)ncnc12
InChIInChI=1S/C22H19N7O3/c30-20(15-12-23-19-17(15)24-13-25-18(19)16-6-7-26-27-16)22(32)29-10-8-28(9-11-29)21(31)14-4-2-1-3-5-14/h1-7,12-13,23H,8-11H2,(H,26,27)
InChIKeyJNSOCTDCAFKYQB-UHFFFAOYSA-N
MW429.44 g/mol
LogP1.52
Rot. Bonds4

About 1-(4-benzoylpiperazin-1-yl)-2-[4-(1H-pyrazol-5-yl)-5H-pyrrolo[3,2-d]pyrimidin-7-yl]ethane-1,2-dione

1-(4-benzoylpiperazin-1-yl)-2-[4-(1H-pyrazol-5-yl)-5H-pyrrolo[3,2-d]pyrimidin-7-yl]ethane-1,2-dione (PubChem CID 59729274) has the molecular formula C22H19N7O3 and a molecular weight of 429.44 g/mol. Its IUPAC name is 1-(4-benzoylpiperazin-1-yl)-2-[4-(1H-pyrazol-5-yl)-5H-pyrrolo[3,2-d]pyrimidin-7-yl]ethane-1,2-dione.

Molecular Properties

Compound Name1-(4-benzoylpiperazin-1-yl)-2-[4-(1H-pyrazol-5-yl)-5H-pyrrolo[3,2-d]pyrimidin-7-yl]ethane-1,2-dione
PubChem CID59729274
Molecular FormulaC22H19N7O3
Molecular Weight429.44 g/mol
Exact Mass429.15
IUPAC Name1-(4-benzoylpiperazin-1-yl)-2-[4-(1H-pyrazol-5-yl)-5H-pyrrolo[3,2-d]pyrimidin-7-yl]ethane-1,2-dione
SMILESO=C(C(=O)N1CCN(C(=O)c2ccccc2)CC1)c1c[nH]c2c(-c3ccn[nH]3)ncnc12
InChIInChI=1S/C22H19N7O3/c30-20(15-12-23-19-17(15)24-13-25-18(19)16-6-7-26-27-16)22(32)29-10-8-28(9-11-29)21(31)14-4-2-1-3-5-14/h1-7,12-13,23H,8-11H2,(H,26,27)
InChIKeyJNSOCTDCAFKYQB-UHFFFAOYSA-N
XLogP1.52
TPSA127.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.44
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-benzoylpiperazin-1-yl)-2-[4-(1H-pyrazol-5-yl)-5H-pyrrolo[3,2-d]pyrimidin-7-yl]ethane-1,2-dione?
The IUPAC name of 1-(4-benzoylpiperazin-1-yl)-2-[4-(1H-pyrazol-5-yl)-5H-pyrrolo[3,2-d]pyrimidin-7-yl]ethane-1,2-dione (CID 59729274) is 1-(4-benzoylpiperazin-1-yl)-2-[4-(1H-pyrazol-5-yl)-5H-pyrrolo[3,2-d]pyrimidin-7-yl]ethane-1,2-dione.
What is the SMILES notation for 1-(4-benzoylpiperazin-1-yl)-2-[4-(1H-pyrazol-5-yl)-5H-pyrrolo[3,2-d]pyrimidin-7-yl]ethane-1,2-dione?
The canonical SMILES for 1-(4-benzoylpiperazin-1-yl)-2-[4-(1H-pyrazol-5-yl)-5H-pyrrolo[3,2-d]pyrimidin-7-yl]ethane-1,2-dione is O=C(C(=O)N1CCN(C(=O)c2ccccc2)CC1)c1c[nH]c2c(-c3ccn[nH]3)ncnc12.
What is the InChIKey of 1-(4-benzoylpiperazin-1-yl)-2-[4-(1H-pyrazol-5-yl)-5H-pyrrolo[3,2-d]pyrimidin-7-yl]ethane-1,2-dione?
The InChIKey is JNSOCTDCAFKYQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N7O3/c30-20(15-12-23-19-17(15)24-13-25-18(19)16-6-7-26-27-16)22(32)29-10-8-28(9-11-29)21(31)14-4-2-1-3-5-14/h1-7,12-13,23H,8-11H2,(H,26,27).
What are the key properties of 1-(4-benzoylpiperazin-1-yl)-2-[4-(1H-pyrazol-5-yl)-5H-pyrrolo[3,2-d]pyrimidin-7-yl]ethane-1,2-dione?
1-(4-benzoylpiperazin-1-yl)-2-[4-(1H-pyrazol-5-yl)-5H-pyrrolo[3,2-d]pyrimidin-7-yl]ethane-1,2-dione has a molecular weight of 429.44 g/mol, XLogP of 1.52, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzoylpiperazin-1-yl)-2-[4-(1H-pyrazol-5-yl)-5H-pyrrolo[3,2-d]pyrimidin-7-yl]ethane-1,2-dione is sourced from PubChem (CID 59729274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).